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Aglaxiflorin C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 38caae3c-e266-4a89-ae5c-cf34ef069d1f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name [(1R,9R,10R,11S,12S)-1-hydroxy-10-[(2S)-2-[[(2R)-2-hydroxy-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate
SMILES (Canonical) CCC(C)(C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(OC4=C3C(=CC(=C4)OC)OC)C5=CC=C(C=C5)OC)OC(=O)C)O)C6=CC=CC=C6)O
SMILES (Isomeric) CC[C@](C)(C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@@]3([C@@H]([C@]2(OC4=C3C(=CC(=C4)OC)OC)C5=CC=C(C=C5)OC)OC(=O)C)O)C6=CC=CC=C6)O
InChI InChI=1S/C38H44N2O10/c1-7-36(3,44)35(43)39-29-14-11-19-40(29)33(42)32-30(23-12-9-8-10-13-23)37(45)31-27(48-6)20-26(47-5)21-28(31)50-38(32,34(37)49-22(2)41)24-15-17-25(46-4)18-16-24/h8-10,12-13,15-18,20-21,29-30,32,34,44-45H,7,11,14,19H2,1-6H3,(H,39,43)/t29-,30+,32-,34-,36+,37+,38-/m0/s1
InChI Key RYEBRWASMXDOFK-RQUBQOHMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H44N2O10
Molecular Weight 688.80 g/mol
Exact Mass 688.29959560 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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CHEMBL526883

2D Structure

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2D Structure of Aglaxiflorin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6225 62.25%
Caco-2 - 0.8169 81.69%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.3997 39.97%
OATP2B1 inhibitior + 0.5712 57.12%
OATP1B1 inhibitior + 0.8446 84.46%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8294 82.94%
BSEP inhibitior + 0.9969 99.69%
P-glycoprotein inhibitior + 0.8531 85.31%
P-glycoprotein substrate + 0.6750 67.50%
CYP3A4 substrate + 0.7279 72.79%
CYP2C9 substrate + 0.5966 59.66%
CYP2D6 substrate - 0.8049 80.49%
CYP3A4 inhibition - 0.8244 82.44%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8130 81.30%
CYP2D6 inhibition - 0.7987 79.87%
CYP1A2 inhibition - 0.9179 91.79%
CYP2C8 inhibition + 0.7763 77.63%
CYP inhibitory promiscuity - 0.9116 91.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6268 62.68%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9325 93.25%
Skin irritation - 0.7896 78.96%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7212 72.12%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5520 55.20%
skin sensitisation - 0.8817 88.17%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6870 68.70%
Acute Oral Toxicity (c) III 0.6079 60.79%
Estrogen receptor binding + 0.7904 79.04%
Androgen receptor binding + 0.7860 78.60%
Thyroid receptor binding + 0.6551 65.51%
Glucocorticoid receptor binding + 0.8144 81.44%
Aromatase binding + 0.5871 58.71%
PPAR gamma + 0.7119 71.19%
Honey bee toxicity - 0.7741 77.41%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8918 89.18%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.35% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.84% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.66% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.38% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.56% 99.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.29% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.79% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.71% 99.23%
CHEMBL5028 O14672 ADAM10 87.91% 97.50%
CHEMBL4208 P20618 Proteasome component C5 87.46% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.13% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.96% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.34% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.26% 95.89%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 83.38% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.45% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.17% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 81.37% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.20% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Aglaia laxiflora

Cross-Links

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PubChem 44583746
NPASS NPC25396
LOTUS LTS0259058
wikiData Q105247505